CCCBDB calculation results Page

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS H all up

¹A^'

yes

CS CH up

¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.817413
Energy at 298.15K	-169.821425
HF Energy	-169.615184
Nuclear repulsion energy	70.842821

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3690	83.67
2	A'	3544	3406	13.67
3	A'	3071	2951	46.24
4	A'	1736	1668	209.56
5	A'	1415	1360	12.78
6	A'	1327	1276	167.85
7	A'	1190	1143	39.45
8	A'	1054	1013	216.66
9	A'	617	593	1.41
10	A"	1035	995	1.73
11	A"	829	797	65.57
12	A"	415	399	64.58

Unscaled Zero Point Vibrational Energy (zpe) 10035.5 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9644.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVTZ

A	B	C
2.64284	0.37030	0.32479

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.003	-0.534
N3	1.198	-0.015
H4	-0.336	1.415
H5	-1.851	-0.080
H6	1.828	0.780

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3546	1.2599	1.0916	1.9060	1.8715
O2	1.3546		2.2608	2.0599	0.9616	3.1205
N3	1.2599	2.2608		2.0970	3.0488	1.0141
H4	1.0916	2.0599	2.0970		2.1279	2.2553
H5	1.9060	0.9616	3.0488	2.1279		3.7773
H6	1.8715	3.1205	1.0141	2.2553	3.7773

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.586	C1	N3	H6	110.313
O2	C1	N3	119.661	O2	C1	H4	114.291
N3	C1	H4	126.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	O	-0.282
3	N	-0.457
4	H	0.474
5	H	0.183
6	H	0.153

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.046	3.134	0.000	3.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.497	1.183	0.000
y	1.183	-18.336	0.000
z	0.000	0.000	-19.266

Traceless
	x	y	z
x	4.304	1.183	0.000
y	1.183	-1.454	0.000
z	0.000	0.000	-2.850

Polar
3z²-r²	-5.700
x²-y²	3.839
xy	1.183
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.682	0.004	0.000
y	0.004	3.929	0.000
z	0.000	0.000	3.027

<r²> (average value of r²) Å²

<r²>	41.560
(<r²>)^1/2	6.447

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.817413
Energy at 298.15K	-169.821425
HF Energy	-169.615184
Nuclear repulsion energy	70.842821

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVTZ

A	B	C
2.64284	0.37030	0.32479

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-169.820149
Energy at 298.15K	-169.824235
HF Energy	-169.617682
Nuclear repulsion energy	70.761013

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3627	42.85
2	A'	3463	3328	8.63
3	A'	3192	3068	8.17
4	A'	1706	1640	272.32
5	A'	1413	1358	1.11
6	A'	1344	1292	36.89
7	A'	1123	1079	255.74
8	A'	1074	1032	55.56
9	A'	588	565	30.03
10	A"	1072	1031	62.12
11	A"	848	815	49.81
12	A"	516	496	68.62

Unscaled Zero Point Vibrational Energy (zpe) 10056.5 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 9664.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVTZ

A	B	C
2.24706	0.37709	0.32290

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.100	-0.355
N3	1.223	0.125
H4	-0.303	1.481
H5	-0.829	-1.282
H6	1.375	-0.883

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3582	1.2628	1.0834	1.9118	1.9089
O2	1.3582		2.3723	2.0023	0.9659	2.5312
N3	1.2628	2.3723		2.0409	2.4877	1.0198
H4	1.0834	2.0023	2.0409		2.8129	2.8990
H5	1.9118	0.9659	2.4877	2.8129		2.2395
H6	1.9089	2.5312	1.0198	2.8990	2.2395

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.543	C1	N3	H6	113.068
O2	C1	N3	129.639	O2	C1	H4	109.671
N3	C1	H4	120.689

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	O	-0.300
3	N	-0.448
4	H	0.550
5	H	0.169
6	H	0.154

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.976	-1.723	0.000	1.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.346	-2.050	0.000
y	-2.050	-13.448	0.000
z	0.000	0.000	-19.208

Traceless
	x	y	z
x	-7.018	-2.050	0.000
y	-2.050	7.829	0.000
z	0.000	0.000	-0.811

Polar
3z²-r²	-1.622
x²-y²	-9.899
xy	-2.050
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.180	0.012	0.000
y	0.012	4.225	0.000
z	0.000	0.000	2.997

<r²> (average value of r²) Å²

<r²>	41.384
(<r²>)^1/2	6.433

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)